3-methyl-4-nitropyridine

• ChemBase ID: 113550
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: [N+](=O)(c1c(cncc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccncc1C
• InChI: InChI=1S/C6H6N2O2/c1-5-4-7-3-2-6(5)8(9)10/h2-4H,1H3
• InChIKey: UYAWSMUOLFSNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitropyridine
• IUPAC Traditional name: 3-methyl-4-nitropyridine
• Synonyms: 3-Methyl-4-nitropyridine; 4-Nitro-3-picoline

Database IDs

• CAS Number: 1678-53-1
• MDL Number: MFCD03095084
• PubChem SID: 162098554
• PubChem CID: 818233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2089251
• LogD (pH = 7.4): 1.2089783
• Log P: 1.208979
• Molar Refractivity: 35.2628 cm^3
• Polarizability: 13.108606 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.904

Product Information

• Purity: 95+%; 98%